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PUBCHEM-ZINC05966262

 MMsINC code: MMs03466064
Type: Neutral
Formula: C21H28N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCC(CC3)Cc3ccccc3)N(C1=2)CCC)C
InChI:   InChI=1/C21H27N5O2/c1-3-11-26-17-18(24(2)21(28)23-19(17)27)22-20(26)25-12-9-16(10-13-25)14-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3,(H,23,27,28)/p+1

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Potential Energy
Epot(MMFF94)=41.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -4.04891  SlogP: 1.67347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902044  Sterimol/B1: 2.03969  Sterimol/B2: 3.2219  Sterimol/B3: 5.35902
  Sterimol/B4: 9.56848  Sterimol/L: 17.6237 
 
 Surface and Volume Properties
  Accessible surface: 649.84  Positive charged surface: 469.507  Negative charged surface: 180.333  Volume: 373.875
  Hydrophobic surface: 488.429  Hydrophilic surface: 161.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.